
 CHEMBL148853

 55 57  0  0  0  0  0  0  0  0999 V2000
    5.6706    3.8220   -2.2819 C   0  0  0  0  0
    5.2456    2.7856   -1.3197 C   0  0  0  0  0
    3.9685    2.5173   -0.8775 C   0  0  0  0  0
    4.0158    1.5427    0.0673 O   0  0  0  0  0
    5.3290    1.1229    0.2320 N   0  0  0  0  0
    6.0552    1.8745   -0.6026 C   0  0  0  0  0
    7.5254    1.7187   -0.6888 C   0  0  0  0  0
    2.8186    3.1472   -1.4035 N   0  0  0  0  0
    1.6235    3.6434   -0.3418 S   0  0  0  0  0
    0.3449    3.1978   -0.8531 O   0  0  0  0  0
    2.0254    3.3402    1.0159 O   0  0  0  0  0
    1.6108    5.4453   -0.4909 C   0  0  0  0  0
    1.4833    6.1400    0.7333 C   0  0  0  0  0
    1.4495    7.5326    0.7644 C   0  0  0  0  0
    1.5370    8.2488   -0.4206 C   0  0  0  0  0
    1.6633    7.5709   -1.6344 C   0  0  0  0  0
    1.7124    6.1608   -1.7084 C   0  0  0  0  0
    1.8965    5.5634   -3.0506 C   0  0  0  0  0
    3.0833    5.7630   -3.8027 C   0  0  0  0  0
    3.2947    5.0469   -4.9885 C   0  0  0  0  0
    2.3421    4.1284   -5.4473 C   0  0  0  0  0
    1.1330    4.0037   -4.7578 C   0  0  0  0  0
    0.9075    4.7188   -3.5819 C   0  0  0  0  0
    2.6458    3.2306   -6.6254 C   0  0  0  0  0
    3.4043    1.9435   -6.2284 C   0  0  0  0  0
    2.5784    1.0268   -5.3199 C   0  0  0  0  0
    3.8150    1.1717   -7.4854 C   0  0  0  0  0
    4.0176    6.6079   -3.2512 O   0  0  0  0  0
    5.1807    6.9211   -4.0095 C   0  0  0  0  0
    6.7577    3.9042   -2.3489 H   0  0  0  0  0
    5.2908    4.7945   -1.9531 H   0  0  0  0  0
    5.2823    3.6027   -3.2803 H   0  0  0  0  0
    7.8454    1.6967   -1.7373 H   0  0  0  0  0
    7.8670    0.7956   -0.2139 H   0  0  0  0  0
    8.0212    2.5658   -0.2025 H   0  0  0  0  0
    3.0022    3.7684   -2.1747 H   0  0  0  0  0
    1.4019    5.5989    1.6753 H   0  0  0  0  0
    1.3505    8.0539    1.7134 H   0  0  0  0  0
    1.5112    9.3352   -0.4059 H   0  0  0  0  0
    1.7384    8.1609   -2.5481 H   0  0  0  0  0
    4.2165    5.1496   -5.5536 H   0  0  0  0  0
    0.3712    3.3066   -5.1035 H   0  0  0  0  0
   -0.0313    4.5658   -3.0518 H   0  0  0  0  0
    3.2450    3.7995   -7.3492 H   0  0  0  0  0
    1.7134    2.9786   -7.1462 H   0  0  0  0  0
    4.3206    2.2157   -5.6879 H   0  0  0  0  0
    1.6070    0.7934   -5.7690 H   0  0  0  0  0
    2.4039    1.4860   -4.3421 H   0  0  0  0  0
    3.1016    0.0816   -5.1386 H   0  0  0  0  0
    2.9397    0.8809   -8.0761 H   0  0  0  0  0
    4.3620    0.2596   -7.2216 H   0  0  0  0  0
    4.4689    1.7786   -8.1196 H   0  0  0  0  0
    5.8003    7.5906   -3.4046 H   0  0  0  0  0
    4.9215    7.4407   -4.9363 H   0  0  0  0  0
    5.7788    6.0275   -4.2135 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 28  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 42  1  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
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 24 45  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
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 29 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL148853

>  <PubChem CID>
10597897

>  <Formula>
C22H26N2O4S

>  <Molecular Weight>
414.520000

>  <IUPAC Name>
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-methoxy-4-(2-methylpropyl)phenyl]benzenesulfonamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(ON=C1C)NS(=O)(=O)C2=CC=CC=C2C3=C(C=C(C=C3)CC(C)C)OC

>  <Isomeric SMILES>
CC1=C(ON=C1C)NS(=O)(=O)C2=CC=CC=C2C3=C(C=C(C=C3)CC(C)C)OC

>  <InChI Std. ID>
InChI=1S/C22H26N2O4S/c1-14(2)12-17-10-11-18(20(13-17)27-5)19-8-6-7-9-21(19)29(25,26)24-22-15(3)16(4)23-28-22/h6-11,13-14,24H,12H2,1-5H3

>  <InChI Key>
CEQZTVDVWMGLDZ-UHFFFAOYSA-N

